1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 794127
• 分子式: C18H29N9O
• 平均质量: 387.48256
• 单一同位素质量: 387.24950659
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCn2nnnc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)CCn1cnnn1
• InChI: InChI=1S/C18H29N9O/c1-24-16(13-25-8-3-2-4-9-25)20-21-18(24)15-6-5-10-26(12-15)17(28)7-11-27-14-19-22-23-27/h14-15H,2-13H2,1H3
• InChIKey: QSSNZWJNNOFGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.144024
• LogD (pH = 7.4): -0.85204965
• Log P: -0.7335246
• 摩尔折射率: 120.0965 cm^3
• 极化性: 39.79974 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.4
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6